N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C19H18N6OS2 — CID 31766018

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(SCc3ccccc3)s2)c2c(C)nn(C)c2n1
InChIInChI=1S/C19H18N6OS2/c1-11-9-14(15-12(2)24-25(3)16(15)20-11)17(26)21-18-22-23-19(28-18)27-10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,21,22,26)
InChIKeyLAWHGIDUIXQDAR-UHFFFAOYSA-N
MW410.53 g/mol
LogP3.98
Rot. Bonds5

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 31766018) has the molecular formula C19H18N6OS2 and a molecular weight of 410.53 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID31766018
Molecular FormulaC19H18N6OS2
Molecular Weight410.53 g/mol
Exact Mass410.10
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(SCc3ccccc3)s2)c2c(C)nn(C)c2n1
InChIInChI=1S/C19H18N6OS2/c1-11-9-14(15-12(2)24-25(3)16(15)20-11)17(26)21-18-22-23-19(28-18)27-10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,21,22,26)
InChIKeyLAWHGIDUIXQDAR-UHFFFAOYSA-N
XLogP3.98
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1,3,6-trimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16609438
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CID 2570768
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 78835348
N-(1-benzyl-1,2,4-triazol-3-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55857031
N-(5-bromo-1,3-thiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35337634
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide
CID 100711277
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9484056
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-[methyl(methylsulfonyl)amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 31766018) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2nnc(SCc3ccccc3)s2)c2c(C)nn(C)c2n1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is LAWHGIDUIXQDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS2/c1-11-9-14(15-12(2)24-25(3)16(15)20-11)17(26)21-18-22-23-19(28-18)27-10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,21,22,26).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 410.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 31766018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).